# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1978695'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu Ge Hg S4'
_chemical_formula_weight         553.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.2967(10)
_cell_length_b                   10.2175(8)
_cell_length_c                   6.4053(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     673.88(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32458
_cell_measurement_theta_min      0.984452
_cell_measurement_theta_max      44.7648
_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.454
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   0.033
_exptl_transmission_factor_max   0.050
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    37.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5629
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             797
_reflns_number_gt                792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.934
_reflns_Friedel_fraction_full    0.925

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+20.7467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         797
_refine_ls_number_parameters     41
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.500000 0.500000 0.32184(13) 0.0115(3) Uani 1 2 d S T P . .
Hg1 Hg 0.750000 0.32902(9) 0.87169(18) 0.0455(4) Uani 1 2 d S T P . .
Ge1 Ge 0.750000 0.21581(15) 0.3365(3) 0.0094(3) Uani 1 2 d S T P . .
S1 S 0.5791(3) 0.2276(3) 0.1271(5) 0.0107(5) Uani 1 1 d . . . . .
S2 S 0.750000 0.4043(4) 0.5163(6) 0.0087(7) Uani 1 2 d S T P . .
S3 S 0.750000 0.0629(4) 0.5734(6) 0.0132(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 S2 3.022(2) . ?
Eu1 S2 3.022(2) 2_665 ?
Eu1 S3 3.094(2) 6_654 ?
Eu1 S3 3.094(2) 5_554 ?
Eu1 S1 3.146(3) 5 ?
Eu1 S1 3.146(3) 6_655 ?
Eu1 S1 3.157(3) 2_665 ?
Eu1 S1 3.157(3) . ?
Hg1 S2 2.403(4) . ?
Hg1 S1 2.616(3) 4_656 ?
Hg1 S1 2.616(3) 1_556 ?
Hg1 S3 2.717(4) 5 ?
Hg1 Ge1 3.194(2) 1_556 ?
Ge1 S3 2.178(4) . ?
Ge1 S1 2.216(3) . ?
Ge1 S1 2.216(3) 4_655 ?
Ge1 S2 2.244(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Eu1 S2 131.33(15) . 2_665 ?
S2 Eu1 S3 148.60(11) . 6_654 ?
S2 Eu1 S3 64.56(9) 2_665 6_654 ?
S2 Eu1 S3 64.55(9) . 5_554 ?
S2 Eu1 S3 148.60(11) 2_665 5_554 ?
S3 Eu1 S3 118.10(13) 6_654 5_554 ?
S2 Eu1 S1 76.26(9) . 5 ?
S2 Eu1 S1 74.05(8) 2_665 5 ?
S3 Eu1 S1 133.52(9) 6_654 5 ?
S3 Eu1 S1 87.17(9) 5_554 5 ?
S2 Eu1 S1 74.06(8) . 6_655 ?
S2 Eu1 S1 76.26(9) 2_665 6_655 ?
S3 Eu1 S1 87.17(9) 6_654 6_655 ?
S3 Eu1 S1 133.52(9) 5_554 6_655 ?
S1 Eu1 S1 103.15(11) 5 6_655 ?
S2 Eu1 S1 131.90(8) . 2_665 ?
S2 Eu1 S1 70.00(9) 2_665 2_665 ?
S3 Eu1 S1 76.42(9) 6_654 2_665 ?
S3 Eu1 S1 80.12(9) 5_554 2_665 ?
S1 Eu1 S1 70.16(4) 5 2_665 ?
S1 Eu1 S1 146.17(10) 6_655 2_665 ?
S2 Eu1 S1 70.00(9) . . ?
S2 Eu1 S1 131.90(8) 2_665 . ?
S3 Eu1 S1 80.12(9) 6_654 . ?
S3 Eu1 S1 76.42(9) 5_554 . ?
S1 Eu1 S1 146.17(10) 5 . ?
S1 Eu1 S1 70.16(4) 6_655 . ?
S1 Eu1 S1 133.44(11) 2_665 . ?
S2 Hg1 S1 135.98(7) . 4_656 ?
S2 Hg1 S1 135.98(7) . 1_556 ?
S1 Hg1 S1 84.53(13) 4_656 1_556 ?
S2 Hg1 S3 99.73(13) . 5 ?
S1 Hg1 S3 92.91(9) 4_656 5 ?
S1 Hg1 S3 92.91(9) 1_556 5 ?
S2 Hg1 Ge1 177.44(11) . 1_556 ?
S1 Hg1 Ge1 43.43(7) 4_656 1_556 ?
S1 Hg1 Ge1 43.43(7) 1_556 1_556 ?
S3 Hg1 Ge1 82.83(9) 5 1_556 ?
S3 Ge1 S1 117.45(10) . . ?
S3 Ge1 S1 117.45(10) . 4_655 ?
S1 Ge1 S1 105.15(16) . 4_655 ?
S3 Ge1 S2 104.95(17) . . ?
S1 Ge1 S2 105.30(11) . . ?
S1 Ge1 S2 105.30(11) 4_655 . ?
S3 Ge1 Hg1 155.41(13) . 1_554 ?
S1 Ge1 Hg1 54.27(8) . 1_554 ?
S1 Ge1 Hg1 54.27(8) 4_655 1_554 ?
S2 Ge1 Hg1 99.64(11) . 1_554 ?
Ge1 S1 Hg1 82.30(10) . 1_554 ?
Ge1 S1 Eu1 122.79(12) . 5_544 ?
Hg1 S1 Eu1 94.49(9) 1_554 5_544 ?
Ge1 S1 Eu1 90.79(10) . . ?
Hg1 S1 Eu1 94.11(9) 1_554 . ?
Eu1 S1 Eu1 146.17(10) 5_544 . ?
Ge1 S2 Hg1 102.20(15) . . ?
Ge1 S2 Eu1 93.79(10) . 3_565 ?
Hg1 S2 Eu1 119.60(7) . 3_565 ?
Ge1 S2 Eu1 93.79(10) . . ?
Hg1 S2 Eu1 119.60(7) . . ?
Eu1 S2 Eu1 116.81(13) 3_565 . ?
Ge1 S3 Hg1 107.42(16) . 5_544 ?
Ge1 S3 Eu1 120.49(8) . 7 ?
Hg1 S3 Eu1 93.55(9) 5_544 7 ?
Ge1 S3 Eu1 120.49(8) . 5_545 ?
Hg1 S3 Eu1 93.55(9) 5_544 5_545 ?
Eu1 S3 Eu1 112.63(12) 7 5_545 ?

_refine_diff_density_max         1.807
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.290



